ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C33H28N2O7S — CID 4707477

About ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4707477) has the molecular formula C33H28N2O7S and a molecular weight of 596.66 g/mol. Its IUPAC name is ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4707477
• Molecular Formula: C33H28N2O7S
• Molecular Weight: 596.66 g/mol
• Exact Mass: 596.16
• IUPAC Name: ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C
• InChI: InChI=1S/C33H28N2O7S/c1-5-40-32(38)30-19(3)34-33(43-30)35-27(26-28(36)22-15-18(2)11-13-23(22)42-29(26)31(35)37)21-12-14-24(25(16-21)39-4)41-17-20-9-7-6-8-10-20/h6-16,27H,5,17H2,1-4H3
• InChIKey: GNAPYGFGOITEQP-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.66
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4707477) is ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N2C(=O)c3oc4ccc(C)cc4c(=O)c3C2c2ccc(OCc3ccccc3)c(OC)c2)nc1C.

What is the InChIKey of ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is GNAPYGFGOITEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O7S/c1-5-40-32(38)30-19(3)34-33(43-30)35-27(26-28(36)22-15-18(2)11-13-23(22)42-29(26)31(35)37)21-12-14-24(25(16-21)39-4)41-17-20-9-7-6-8-10-20/h6-16,27H,5,17H2,1-4H3.

What are the key properties of ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 596.66 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4707477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).